Method 1: You can format the data in your case.joint file "by hand" so that it matches perfectly with the case.joint file format.
Method 2: You can "make your own program" to read your data in any format that you like, and then write the data in the case.joint file format. I cannot guarantee that it works, but attached is an example Fortran code. Compile with: ifort -o writejoint writejoint.f Run with: ./writejoint case_in.joint case_out.joint Edit writejoint.f to read your data. On 3/7/2013 2:19 AM, abdel Mar.. wrote: > thank you Gavin for your answer. > > Although, I respect the apparent shape of case.joint file, it does > not work, the file is actually formatted. > > the question is how can i make it free, or reformat once it has > changed. to be used with kram routine without conversion problems > > > > Regards > > > ------------------------------------------------------------------------ > Date: Wed, 6 Mar 2013 10:20:49 -0700 > From: gsabo at crimson.ua.edu > To: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] case.epsilon from imposed case.joint with kram routine > > case.joint has a specific format. You did not respect that format. > > For example, x kram expects to read NCOL (number of columns) and VOL > (volume) in the first line of case.joint, which I believe are both > real numbers. Check the case.joint created by the standard technique, > it should look similar to: > > #2 Vol = 317.0844741231 > > In your email, it looks like the first line in your case.joint file is: > > xx > > This line doesn't have the expected two real numbers, just characters, > so it probably results in the "input conversion error". You should > check the formatting of the other lines in the file as well. If you > know Fortran code, you can also search and look at the "read(10" lines > in SRC_kram/kram.f. > > On 3/6/2013 8:53 AM, abdel Mar.. wrote: > > Dear Wien2k Users, > > as indicated in the UG, to calculate case.epsilon we must have > case.joint,case.inkram and kram.deffiles. > > Now if I replace the case.joint (*containing**Im **epsilon*) by > another file ( *containing **k valu**es* ) respecting the original > file. > > I am able in principle, to calculate the new case.epsilon, which > contains in addition k values and refractive index n values. > > I tried several times without success. this is the message after > x kram. > > xx > Energy units: [eV] > Lorentzian broadening with gamma: 0.000000000000000 [eV] > forrtl: severe (64): input conversion error, unit 10, file > /archive/user/Al_para/Al_para.joint > Image PC Routine Line Source > kram 0000000000476F81 Unknown Unknown > Unknown > kram 0000000000475F55 Unknown Unknown > Unknown > kram 000000000043D07A Unknown Unknown > Unknown > kram 000000000040B0B5 Unknown Unknown > Unknown > kram 000000000040A8AA Unknown Unknown > Unknown > kram 0000000000421826 Unknown Unknown > Unknown > kram 000000000041ED63 Unknown Unknown > Unknown > kram 000000000040394B MAIN__ 142 > kram.f > kram 0000000000402DDC Unknown Unknown > Unknown > libc.so.6 0000003CF001D8B4 Unknown Unknown > Unknown > kram 0000000000402CE9 Unknown Unknown > Unknown > 0.002u 0.005s 0:00.01 0.0% 0+0k 0+0io 0pf+0w > error: command /share/apps/wien2k/kram kram.def failed. > > how can i resolve it ? > > Regards > > > > > PS: i use the last Wien2k version > "normal" calculation of epsilon with the standard technique : > scf , optic, joint, kram .. without problems. > . > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130307/0aaac0e7/attachment.htm> -------------- next part -------------- 4 317.0844741231 [eV] ColLabel1 ColLabel2 ColLabel3 ColLabel4 # 0.00000 0 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01361 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02721 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.04082 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -------------- next part -------------- A non-text attachment was scrubbed... Name: writejoint.f Type: text/x-fortran Size: 2465 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130307/0aaac0e7/attachment.f>